Bovine Metabolome Database: Showing metabocard for (Z)-9-Heptadecenoic acid (BMDB0062083)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2018-06-25 21:49:24 UTC

Update Date

2020-04-16 17:52:41 UTC

BMDB ID

BMDB0062083

Secondary Accession Numbers

BMDB62083

Metabolite Identification

Common Name

(Z)-9-Heptadecenoic acid

Description

9E-Heptadecenoic acid, also known as (e)-heptadec-9-enoate, belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review a significant number of articles have been published on 9E-Heptadecenoic acid.

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
9E-Heptadecenoate	Generator
9E-Heptadecenoic acid	HMDB
(9E)-9-Heptadecenoic acid	HMDB
(E)-9-Heptadecenoic acid	HMDB
FA(17:1(9E))	HMDB

Chemical Formula

C₁₇H₃₂O₂

Average Molecular Weight

268.4348

Monoisotopic Molecular Weight

268.240230268

IUPAC Name

(9E)-heptadec-9-enoic acid

Traditional Name

9E-heptadecenoic acid

CAS Registry Number

76261-97-7

SMILES

[H]\C(CCCCCCC)=C(\[H])CCCCCCCC(O)=O

InChI Identifier

InChI=1S/C17H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h8-9H,2-7,10-16H2,1H3,(H,18,19)/b9-8+

InChI Key

QSBYPNXLFMSGKH-CMDGGOBGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Unsaturated fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain fatty acid (CHEBI:80550 )
Monounsaturated fatty acids (C16536 )
Unsaturated fatty acids (LMFA01030289 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	7.22	ALOGPS
logP	6.34	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.99	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	82.8 m³·mol⁻¹	ChemAxon
Polarizability	35.53 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Milk
Muscle

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 28219465	details
Milk	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 20855010	details
Muscle	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 23871026	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0031046

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB003041

KNApSAcK ID

Not Available

Chemspider ID

4471865

KEGG Compound ID

C16536

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5312440

PDB ID

Not Available

ChEBI ID

80550

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Colman E, Fokkink WB, Craninx M, Newbold JR, De Baets B, Fievez V: Effect of induction of subacute ruminal acidosis on milk fat profile and rumen parameters. J Dairy Sci. 2010 Oct;93(10):4759-73. doi: 10.3168/jds.2010-3158. [PubMed:20855010 ]
van Gastelen S, Antunes-Fernandes EC, Hettinga KA, Dijkstra J: Relationships between methane emission of Holstein Friesian dairy cows and fatty acids, volatile metabolites and non-volatile metabolites in milk. Animal. 2017 Sep;11(9):1539-1548. doi: 10.1017/S1751731117000295. Epub 2017 Feb 21. [PubMed:28219465 ]

Showing metabocard for (Z)-9-Heptadecenoic acid (BMDB0062083)

Structure for BMDB0062083 ((Z)-9-Heptadecenoic acid)